In this paper, three different plasters are investigated in order to study their effect on whole building envelope energy performance. As the studied plaster contain various amount of super absorbent polymers, they are primarily intended to control relative humidity levels in both building envelopes and interior environments. However, influencing moisture levels in the envelopes will have certain impact on energy performance as well. In order to investigate that effect, the material parameters of all studied plasters were determined and then, series of computational simulations was carried out. The results showed, that even a thin layer of interior plaster may have significant impact on overall building envelope performance. The studied plaster contributed to the reduction of energy consumption from 4 to 6 %.In this paper, three different plasters are investigated in order to study their effect on whole building envelope energy performance. As the studied plaster contain various amount of super absorbent polymers, they are primarily intended to control relative humidity levels in both building envelopes and interior environments. However, influencing moisture levels in the envelopes will have certain impact on energy performance as well. In order to investigate that effect, the material parameters of all studied plasters were determined and then, series of computational simulations was carried out. The results showed, that even a thin layer of interior plaster may have significant impact on overall building envelope performance. The studied plaster contributed to the reduction of energy consumption from 4 to 6 %.
{"title":"Energy performance of the building envelopes provided with interior plasters with moisture buffering effect","authors":"J. Kočí, J. Maděra, J. Fořt","doi":"10.1063/1.5137983","DOIUrl":"https://doi.org/10.1063/1.5137983","url":null,"abstract":"In this paper, three different plasters are investigated in order to study their effect on whole building envelope energy performance. As the studied plaster contain various amount of super absorbent polymers, they are primarily intended to control relative humidity levels in both building envelopes and interior environments. However, influencing moisture levels in the envelopes will have certain impact on energy performance as well. In order to investigate that effect, the material parameters of all studied plasters were determined and then, series of computational simulations was carried out. The results showed, that even a thin layer of interior plaster may have significant impact on overall building envelope performance. The studied plaster contributed to the reduction of energy consumption from 4 to 6 %.In this paper, three different plasters are investigated in order to study their effect on whole building envelope energy performance. As the studied plaster contain various amount of super absorbent polymers, they are primarily intended to control relative humidity levels in both building envelopes and interior environments. However, influencing moisture levels in the envelopes will have certain impact on energy performance as well. In order to investigate that effect, the material parameters of all studied plasters were determined and then, series of computational simulations was carried out. The results showed, that even a thin layer of interior plaster may have significant impact on overall building envelope performance. The studied plaster contributed to the reduction of energy consumption from 4 to 6 %.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"59 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88891258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Z. Mukanova, D. B. Berg, M. Kit, E. Berg, A. Medvedev
This article describes the outcome of the studies aimed at development of methods for obtaining the learning curve (LC) for foreign language learning. It also suggests ways for the use of the learning curves. Two types of LC were obtained: short-term and medium-term memorization. Comparative analysis of the two curves suggests that the subject continues learning for up to 14 hours after the completion of a flash memory session since medium-term memorization tests readings are consistently higher than those for the short-term memorization. The paper presents various approximations of the learning curve and the functions that fit best the LC for foreign language learning. Based on a comparison of the results of the approximations of the experimental LC by functions of various types a conclusion has been drawn that all of them provide satisfactory results, with logarithmic and polynomial approximations slightly better than the others. Based on these findings, forecasts for subsequent learning achievements and proposals for further studies are made.
{"title":"Analysis of the learning curve in a foreign language study: The methods development","authors":"Z. Mukanova, D. B. Berg, M. Kit, E. Berg, A. Medvedev","doi":"10.1063/1.5137952","DOIUrl":"https://doi.org/10.1063/1.5137952","url":null,"abstract":"This article describes the outcome of the studies aimed at development of methods for obtaining the learning curve (LC) for foreign language learning. It also suggests ways for the use of the learning curves. Two types of LC were obtained: short-term and medium-term memorization. Comparative analysis of the two curves suggests that the subject continues learning for up to 14 hours after the completion of a flash memory session since medium-term memorization tests readings are consistently higher than those for the short-term memorization. The paper presents various approximations of the learning curve and the functions that fit best the LC for foreign language learning. Based on a comparison of the results of the approximations of the experimental LC by functions of various types a conclusion has been drawn that all of them provide satisfactory results, with logarithmic and polynomial approximations slightly better than the others. Based on these findings, forecasts for subsequent learning achievements and proposals for further studies are made.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78362293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Tarasyev, G. Agarkov, T. V. Tarasyeva, J. B. Jabbar
Effective regulation of labor migration implies the need to predict the volume, structure and direction of migration. Model description and forecasting of migration processes is necessary to optimize the flow of labor resources between labor markets that arise as a result of new trends in migration and reform of society. Weak regulation of labor migration in the absence of a complete information base necessary for migrants to decide on the optimal choice of the region of destination of migration, leads to an increase in the share of labor migrants employed in the informal sector of the economy, which as a result reduces the potential of human capital in the regions. The analysis of migration processes shows the need to simulate the dynamics of migration flows, which allows to describe the trends in the redistribution of labor in the current period and to make forecasts for the short-term long-term perspective. In this regard, a number of existing types of models of population migration were considered and dynamic models of population migration were based on them. We developed a model tool based on a dynamic game model of labor migration, which determines the value of migration flows in the conditions of uneven distribution of income levels of the population in the regional labor markets. In accordance with the proposed model, migration flows tend primarily to regions with more attractive working conditions, in our case – to regions with higher wages. Based on the data obtained in the simulation, we can talk about a significant decrease in the average wage level in the sectors of the labor market occupied by migrants in the regions of attraction.Effective regulation of labor migration implies the need to predict the volume, structure and direction of migration. Model description and forecasting of migration processes is necessary to optimize the flow of labor resources between labor markets that arise as a result of new trends in migration and reform of society. Weak regulation of labor migration in the absence of a complete information base necessary for migrants to decide on the optimal choice of the region of destination of migration, leads to an increase in the share of labor migrants employed in the informal sector of the economy, which as a result reduces the potential of human capital in the regions. The analysis of migration processes shows the need to simulate the dynamics of migration flows, which allows to describe the trends in the redistribution of labor in the current period and to make forecasts for the short-term long-term perspective. In this regard, a number of existing types of models of population migration were considered and...
{"title":"Dynamic game model for finding the equilibrium level of migration flows","authors":"A. Tarasyev, G. Agarkov, T. V. Tarasyeva, J. B. Jabbar","doi":"10.1063/1.5137938","DOIUrl":"https://doi.org/10.1063/1.5137938","url":null,"abstract":"Effective regulation of labor migration implies the need to predict the volume, structure and direction of migration. Model description and forecasting of migration processes is necessary to optimize the flow of labor resources between labor markets that arise as a result of new trends in migration and reform of society. Weak regulation of labor migration in the absence of a complete information base necessary for migrants to decide on the optimal choice of the region of destination of migration, leads to an increase in the share of labor migrants employed in the informal sector of the economy, which as a result reduces the potential of human capital in the regions. The analysis of migration processes shows the need to simulate the dynamics of migration flows, which allows to describe the trends in the redistribution of labor in the current period and to make forecasts for the short-term long-term perspective. In this regard, a number of existing types of models of population migration were considered and dynamic models of population migration were based on them. We developed a model tool based on a dynamic game model of labor migration, which determines the value of migration flows in the conditions of uneven distribution of income levels of the population in the regional labor markets. In accordance with the proposed model, migration flows tend primarily to regions with more attractive working conditions, in our case – to regions with higher wages. Based on the data obtained in the simulation, we can talk about a significant decrease in the average wage level in the sectors of the labor market occupied by migrants in the regions of attraction.Effective regulation of labor migration implies the need to predict the volume, structure and direction of migration. Model description and forecasting of migration processes is necessary to optimize the flow of labor resources between labor markets that arise as a result of new trends in migration and reform of society. Weak regulation of labor migration in the absence of a complete information base necessary for migrants to decide on the optimal choice of the region of destination of migration, leads to an increase in the share of labor migrants employed in the informal sector of the economy, which as a result reduces the potential of human capital in the regions. The analysis of migration processes shows the need to simulate the dynamics of migration flows, which allows to describe the trends in the redistribution of labor in the current period and to make forecasts for the short-term long-term perspective. In this regard, a number of existing types of models of population migration were considered and...","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"51 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74308226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Stanislav Bozhikov, Karina Mitarova, Filippa Vassileva, Bilyana Tacheva, B. Paarvanova, M. Karabaliev
The aim of the study is to investigate and compare gamma index (γ) results obtained from the Trajectory log (TL) file of linear accelerator (Linac) to γ results obtained by Portal Dosimetry (PD) measurements. The Treatment planning system Eclipse was used to change the Dosimetric Leaf Gap (DLG) in order to study its influence on γ. In this paper, we used the python script API Pylinac (v.2.2.6) to analyze the TL file which stores the performance parameter data of the Linac for radiotherapy, in our case Varian True Beam STX. The results for the gamma passing rate (%GP) obtained from TL tend to be higher from those obtained by PD. We found that the values of %GP obtained by the two methods become comparable when the dose difference criterion used for TL data is 8 to 10 times smaller than the same criterion used with PD data. The methodology described here would allow a verification of the gamma analysis results by using the python script API Pylinac. This could make the verication of the plan before the treatment process more precise and reliable.The aim of the study is to investigate and compare gamma index (γ) results obtained from the Trajectory log (TL) file of linear accelerator (Linac) to γ results obtained by Portal Dosimetry (PD) measurements. The Treatment planning system Eclipse was used to change the Dosimetric Leaf Gap (DLG) in order to study its influence on γ. In this paper, we used the python script API Pylinac (v.2.2.6) to analyze the TL file which stores the performance parameter data of the Linac for radiotherapy, in our case Varian True Beam STX. The results for the gamma passing rate (%GP) obtained from TL tend to be higher from those obtained by PD. We found that the values of %GP obtained by the two methods become comparable when the dose difference criterion used for TL data is 8 to 10 times smaller than the same criterion used with PD data. The methodology described here would allow a verification of the gamma analysis results by using the python script API Pylinac. This could make the verication of the plan before the trea...
{"title":"Determination of the sensitivity of trajectory log files gamma analysis - A method based on python scripts","authors":"Stanislav Bozhikov, Karina Mitarova, Filippa Vassileva, Bilyana Tacheva, B. Paarvanova, M. Karabaliev","doi":"10.1063/1.5138023","DOIUrl":"https://doi.org/10.1063/1.5138023","url":null,"abstract":"The aim of the study is to investigate and compare gamma index (γ) results obtained from the Trajectory log (TL) file of linear accelerator (Linac) to γ results obtained by Portal Dosimetry (PD) measurements. The Treatment planning system Eclipse was used to change the Dosimetric Leaf Gap (DLG) in order to study its influence on γ. In this paper, we used the python script API Pylinac (v.2.2.6) to analyze the TL file which stores the performance parameter data of the Linac for radiotherapy, in our case Varian True Beam STX. The results for the gamma passing rate (%GP) obtained from TL tend to be higher from those obtained by PD. We found that the values of %GP obtained by the two methods become comparable when the dose difference criterion used for TL data is 8 to 10 times smaller than the same criterion used with PD data. The methodology described here would allow a verification of the gamma analysis results by using the python script API Pylinac. This could make the verication of the plan before the treatment process more precise and reliable.The aim of the study is to investigate and compare gamma index (γ) results obtained from the Trajectory log (TL) file of linear accelerator (Linac) to γ results obtained by Portal Dosimetry (PD) measurements. The Treatment planning system Eclipse was used to change the Dosimetric Leaf Gap (DLG) in order to study its influence on γ. In this paper, we used the python script API Pylinac (v.2.2.6) to analyze the TL file which stores the performance parameter data of the Linac for radiotherapy, in our case Varian True Beam STX. The results for the gamma passing rate (%GP) obtained from TL tend to be higher from those obtained by PD. We found that the values of %GP obtained by the two methods become comparable when the dose difference criterion used for TL data is 8 to 10 times smaller than the same criterion used with PD data. The methodology described here would allow a verification of the gamma analysis results by using the python script API Pylinac. This could make the verication of the plan before the trea...","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74645186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Along these last six years, we have been organizing the above titled symposium, focused in general, on biological targets, and more specifically on computational methods and tools applied to health and environmental themes. We have brought then a meaningful number of good talks and presentations broadcasting research results as well as a sort of correlated models. The use of computational methods and mathematical tools in biological and medicine targets has been successfully supporting scientists to understand physical and biological phenomena. As we recently discussed in our previous symposium, current technological advances allow the simulation of larger systems, with greater accuracy. Our expectation is that scientists take advantage of the increasing computational power now available to model and simulate more complex structures. In this sense each edition of the symposium registers the path we have been grooving along the time since we joined the ICCMSE to overtake this challenge.Along these last six years, we have been organizing the above titled symposium, focused in general, on biological targets, and more specifically on computational methods and tools applied to health and environmental themes. We have brought then a meaningful number of good talks and presentations broadcasting research results as well as a sort of correlated models. The use of computational methods and mathematical tools in biological and medicine targets has been successfully supporting scientists to understand physical and biological phenomena. As we recently discussed in our previous symposium, current technological advances allow the simulation of larger systems, with greater accuracy. Our expectation is that scientists take advantage of the increasing computational power now available to model and simulate more complex structures. In this sense each edition of the symposium registers the path we have been grooving along the time since we joined the ICCMSE to overtake this challenge.
{"title":"The international symposium of computational and mathematical modeling of biology and medicine targets in the ICCMSE","authors":"Dílson Silva, S. Missailidis","doi":"10.1063/1.5138056","DOIUrl":"https://doi.org/10.1063/1.5138056","url":null,"abstract":"Along these last six years, we have been organizing the above titled symposium, focused in general, on biological targets, and more specifically on computational methods and tools applied to health and environmental themes. We have brought then a meaningful number of good talks and presentations broadcasting research results as well as a sort of correlated models. The use of computational methods and mathematical tools in biological and medicine targets has been successfully supporting scientists to understand physical and biological phenomena. As we recently discussed in our previous symposium, current technological advances allow the simulation of larger systems, with greater accuracy. Our expectation is that scientists take advantage of the increasing computational power now available to model and simulate more complex structures. In this sense each edition of the symposium registers the path we have been grooving along the time since we joined the ICCMSE to overtake this challenge.Along these last six years, we have been organizing the above titled symposium, focused in general, on biological targets, and more specifically on computational methods and tools applied to health and environmental themes. We have brought then a meaningful number of good talks and presentations broadcasting research results as well as a sort of correlated models. The use of computational methods and mathematical tools in biological and medicine targets has been successfully supporting scientists to understand physical and biological phenomena. As we recently discussed in our previous symposium, current technological advances allow the simulation of larger systems, with greater accuracy. Our expectation is that scientists take advantage of the increasing computational power now available to model and simulate more complex structures. In this sense each edition of the symposium registers the path we have been grooving along the time since we joined the ICCMSE to overtake this challenge.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82000429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In recent years, the concept of transit-oriented development (TOD) is increasingly applied to urban development based on the principles of smart growth and sustainable development. The growing complexity of urban systems and metropolitan areas requires an integrated strategic vision. This means addressing the issues of mobility and accessibility and their impact on the urban environment. Catania metropolitan area is characterized by a highly urbanized settlement with high percentage of urban sprawl. The General Master Plan of the city, shaped in 1964 and finally endorsed in 1969, severely reduced the opportunity for new developments by allocating areas for new urban facilities. The process of urban sprawl is mainly characterized by residential settlements. This aspect together with an inadequate road network and an insufficient public transport service brought to the growth of private cars on the roads, generating serious traffic congestion and making Catania based on a car-oriented model. Lately these conditions are changing as a consequence of the development of the underground metro network that connects the main city’s service centers like the hospitals, the university (and soon also the Airport) to the city center. To achieve sustainable transportation and resolve the aforementioned problems, we have applied TOD criteria to some of the main city’s transport junctions (selected using the Multi Criteria Decision Aid methodology) in order to fulfills the principle of sustainable transportation.In recent years, the concept of transit-oriented development (TOD) is increasingly applied to urban development based on the principles of smart growth and sustainable development. The growing complexity of urban systems and metropolitan areas requires an integrated strategic vision. This means addressing the issues of mobility and accessibility and their impact on the urban environment. Catania metropolitan area is characterized by a highly urbanized settlement with high percentage of urban sprawl. The General Master Plan of the city, shaped in 1964 and finally endorsed in 1969, severely reduced the opportunity for new developments by allocating areas for new urban facilities. The process of urban sprawl is mainly characterized by residential settlements. This aspect together with an inadequate road network and an insufficient public transport service brought to the growth of private cars on the roads, generating serious traffic congestion and making Catania based on a car-oriented model. Lately these co...
{"title":"Evaluation of infrastructure: Application of TOD to Catania underground metro station","authors":"G. Acampa, F. Contino, M. Grasso, D. Ticali","doi":"10.1063/1.5138078","DOIUrl":"https://doi.org/10.1063/1.5138078","url":null,"abstract":"In recent years, the concept of transit-oriented development (TOD) is increasingly applied to urban development based on the principles of smart growth and sustainable development. The growing complexity of urban systems and metropolitan areas requires an integrated strategic vision. This means addressing the issues of mobility and accessibility and their impact on the urban environment. Catania metropolitan area is characterized by a highly urbanized settlement with high percentage of urban sprawl. The General Master Plan of the city, shaped in 1964 and finally endorsed in 1969, severely reduced the opportunity for new developments by allocating areas for new urban facilities. The process of urban sprawl is mainly characterized by residential settlements. This aspect together with an inadequate road network and an insufficient public transport service brought to the growth of private cars on the roads, generating serious traffic congestion and making Catania based on a car-oriented model. Lately these conditions are changing as a consequence of the development of the underground metro network that connects the main city’s service centers like the hospitals, the university (and soon also the Airport) to the city center. To achieve sustainable transportation and resolve the aforementioned problems, we have applied TOD criteria to some of the main city’s transport junctions (selected using the Multi Criteria Decision Aid methodology) in order to fulfills the principle of sustainable transportation.In recent years, the concept of transit-oriented development (TOD) is increasingly applied to urban development based on the principles of smart growth and sustainable development. The growing complexity of urban systems and metropolitan areas requires an integrated strategic vision. This means addressing the issues of mobility and accessibility and their impact on the urban environment. Catania metropolitan area is characterized by a highly urbanized settlement with high percentage of urban sprawl. The General Master Plan of the city, shaped in 1964 and finally endorsed in 1969, severely reduced the opportunity for new developments by allocating areas for new urban facilities. The process of urban sprawl is mainly characterized by residential settlements. This aspect together with an inadequate road network and an insufficient public transport service brought to the growth of private cars on the roads, generating serious traffic congestion and making Catania based on a car-oriented model. Lately these co...","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88642260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
C. Caglioti, R. S. Ferreira, F. Palazzetti, A. Lombardi, V. Aquilanti
Alternative to conventional structural diagrams that plot dihedral angles of aminoacids in the protein chains, the proposed screen representation is based on significant distances in the aminoacid unit. Here, we report the case of alanine, the simplest chiral aminoacid, both isolated and participating in about fifty peptidic chains, of length included between 43 and 2238 aminoacid units. We present comparison with the most stable conformer in the isolated form (NH2-CH-CH3-COOH), in order to find possible effects in bond lengths due to aminoacid substituents. We have also found that serine is the aminoacid most frequently connected to alanine. Screen points of alanine, when bounded to serine, are displayed and highlighted in order to evidence how this aminoacid, exemplary for the substituent groups, affects the alanine structure.Alternative to conventional structural diagrams that plot dihedral angles of aminoacids in the protein chains, the proposed screen representation is based on significant distances in the aminoacid unit. Here, we report the case of alanine, the simplest chiral aminoacid, both isolated and participating in about fifty peptidic chains, of length included between 43 and 2238 aminoacid units. We present comparison with the most stable conformer in the isolated form (NH2-CH-CH3-COOH), in order to find possible effects in bond lengths due to aminoacid substituents. We have also found that serine is the aminoacid most frequently connected to alanine. Screen points of alanine, when bounded to serine, are displayed and highlighted in order to evidence how this aminoacid, exemplary for the substituent groups, affects the alanine structure.
{"title":"Screen representation of structural properties of alanine in polypeptide chains","authors":"C. Caglioti, R. S. Ferreira, F. Palazzetti, A. Lombardi, V. Aquilanti","doi":"10.1063/1.5137926","DOIUrl":"https://doi.org/10.1063/1.5137926","url":null,"abstract":"Alternative to conventional structural diagrams that plot dihedral angles of aminoacids in the protein chains, the proposed screen representation is based on significant distances in the aminoacid unit. Here, we report the case of alanine, the simplest chiral aminoacid, both isolated and participating in about fifty peptidic chains, of length included between 43 and 2238 aminoacid units. We present comparison with the most stable conformer in the isolated form (NH2-CH-CH3-COOH), in order to find possible effects in bond lengths due to aminoacid substituents. We have also found that serine is the aminoacid most frequently connected to alanine. Screen points of alanine, when bounded to serine, are displayed and highlighted in order to evidence how this aminoacid, exemplary for the substituent groups, affects the alanine structure.Alternative to conventional structural diagrams that plot dihedral angles of aminoacids in the protein chains, the proposed screen representation is based on significant distances in the aminoacid unit. Here, we report the case of alanine, the simplest chiral aminoacid, both isolated and participating in about fifty peptidic chains, of length included between 43 and 2238 aminoacid units. We present comparison with the most stable conformer in the isolated form (NH2-CH-CH3-COOH), in order to find possible effects in bond lengths due to aminoacid substituents. We have also found that serine is the aminoacid most frequently connected to alanine. Screen points of alanine, when bounded to serine, are displayed and highlighted in order to evidence how this aminoacid, exemplary for the substituent groups, affects the alanine structure.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87899148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The collapse of dry-stack masonry arches results from the transformation of a static system to a mechanical state through the development of mechanical joints. The traditional failure condition is this mechanization through the formation of four-hinges in a kinematically admissible configuration. The first-order analysis of an arche’s seismic capacity is obtained through limit analysis (LA) approaches. One approach is the equilibrium assessment of the kinematic theorem through the use of a kinematic collapse load calculator (KCLC). Utilizing a custom KCLC developed and validated from an experimental arch, with the added control of the single degree-of-freedom rotations, an analytic solution is developed between the applied acceleration and the minimum time duration required for collapse. The collapse multiplier and arch centroid data is recorded for all the admissible conditions that exist in the spatial deformation propagation. From this information, the work required to collapse the arch under kinematic equilibrium is established and utilized to decompose the static and kinematic energy contributions. The time-displacement domain is then defined from the resulting kinematic energy of the overloaded arch and used to evaluate the time where the kinematic energy exceeds the remaining work required for the loss of the kinematically admissible condition. This results in a simple analytical function linking excess static acceleration with a time limit of recovery.The collapse of dry-stack masonry arches results from the transformation of a static system to a mechanical state through the development of mechanical joints. The traditional failure condition is this mechanization through the formation of four-hinges in a kinematically admissible configuration. The first-order analysis of an arche’s seismic capacity is obtained through limit analysis (LA) approaches. One approach is the equilibrium assessment of the kinematic theorem through the use of a kinematic collapse load calculator (KCLC). Utilizing a custom KCLC developed and validated from an experimental arch, with the added control of the single degree-of-freedom rotations, an analytic solution is developed between the applied acceleration and the minimum time duration required for collapse. The collapse multiplier and arch centroid data is recorded for all the admissible conditions that exist in the spatial deformation propagation. From this information, the work required to collapse the arch under kinematic...
{"title":"Irrecoverable collapse time for a fixed-hinge dry-stack arch under constant horizontal acceleration","authors":"Gabriel Stockdale, G. Milani, V. Sarhosis","doi":"10.1063/1.5138009","DOIUrl":"https://doi.org/10.1063/1.5138009","url":null,"abstract":"The collapse of dry-stack masonry arches results from the transformation of a static system to a mechanical state through the development of mechanical joints. The traditional failure condition is this mechanization through the formation of four-hinges in a kinematically admissible configuration. The first-order analysis of an arche’s seismic capacity is obtained through limit analysis (LA) approaches. One approach is the equilibrium assessment of the kinematic theorem through the use of a kinematic collapse load calculator (KCLC). Utilizing a custom KCLC developed and validated from an experimental arch, with the added control of the single degree-of-freedom rotations, an analytic solution is developed between the applied acceleration and the minimum time duration required for collapse. The collapse multiplier and arch centroid data is recorded for all the admissible conditions that exist in the spatial deformation propagation. From this information, the work required to collapse the arch under kinematic equilibrium is established and utilized to decompose the static and kinematic energy contributions. The time-displacement domain is then defined from the resulting kinematic energy of the overloaded arch and used to evaluate the time where the kinematic energy exceeds the remaining work required for the loss of the kinematically admissible condition. This results in a simple analytical function linking excess static acceleration with a time limit of recovery.The collapse of dry-stack masonry arches results from the transformation of a static system to a mechanical state through the development of mechanical joints. The traditional failure condition is this mechanization through the formation of four-hinges in a kinematically admissible configuration. The first-order analysis of an arche’s seismic capacity is obtained through limit analysis (LA) approaches. One approach is the equilibrium assessment of the kinematic theorem through the use of a kinematic collapse load calculator (KCLC). Utilizing a custom KCLC developed and validated from an experimental arch, with the added control of the single degree-of-freedom rotations, an analytic solution is developed between the applied acceleration and the minimum time duration required for collapse. The collapse multiplier and arch centroid data is recorded for all the admissible conditions that exist in the spatial deformation propagation. From this information, the work required to collapse the arch under kinematic...","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"177 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91471842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. V. Rezende, Priscila Gomes dos Santos, N. Coutinho, F. Palazzetti, A. Lombardi, V. Carvalho-Silva
Molecular orientation is an important tool for the characterization of dynamical and kinetic properties in collisional processes. The Aquilanti mechanism concerns the role played by molecular orientation in collisions with chirality discrimination. Here, the Aquilanti mechanism is observed by calculations of stationary points and simulations based on first-principle molecular dynamics on prototypical bimolecular nucleophilic substitution (SN2) and bimolecular elimination mechanisms (E2).
{"title":"Rate constants and first-principles trajectories for attack at tetrahedral carbon: Role of molecular orientation on chiral selectivity","authors":"M. V. Rezende, Priscila Gomes dos Santos, N. Coutinho, F. Palazzetti, A. Lombardi, V. Carvalho-Silva","doi":"10.1063/1.5137927","DOIUrl":"https://doi.org/10.1063/1.5137927","url":null,"abstract":"Molecular orientation is an important tool for the characterization of dynamical and kinetic properties in collisional processes. The Aquilanti mechanism concerns the role played by molecular orientation in collisions with chirality discrimination. Here, the Aquilanti mechanism is observed by calculations of stationary points and simulations based on first-principle molecular dynamics on prototypical bimolecular nucleophilic substitution (SN2) and bimolecular elimination mechanisms (E2).","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81409425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Tarasyev, J. Vasilev, Victoria Turygina, S. V. Kravchuk, Alyona E. Strelchuk
{"title":"Methods for predicting the production of natural resources","authors":"A. Tarasyev, J. Vasilev, Victoria Turygina, S. V. Kravchuk, Alyona E. Strelchuk","doi":"10.1063/1.5137943","DOIUrl":"https://doi.org/10.1063/1.5137943","url":null,"abstract":"","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82784460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：